p3m_data_struct Struct Reference

#include <p3m.h>

Collaboration diagram for p3m_data_struct:

Data Fields
p3m_parameter_struct	params
p3m_local_mesh	local_mesh
	local mesh.
double *	rs_mesh
	real space mesh (local) for CA/FFT.
double *	ks_mesh
	k space mesh (local) for k space calculation and FFT.
int	sum_qpart
	number of charged particles (only on master node).
double	sum_q2
	Sum of square of charges (only on master node).
double	square_sum_q
	square of sum of charges (only on master node).
double *	int_caf [7]
	interpolation of the charge assignment function.
double	pos_shift
	position shift for calc.
double *	meshift_x
	help variable for calculation of aliasing sums
double *	meshift_y
double *	meshift_z
double *	d_op [3]
	Spatial differential operator in k-space.
double *	g_force
	Force optimised influence function (k-space)
double *	g_energy
	Energy optimised influence function (k-space)
int	ca_num
	number of charged particles on the node.
double *	ca_frac
	Charge fractions for mesh assignment.
int *	ca_fmp
	index of first mesh point for charge assignment.
int	ks_pnum
	number of permutations in k_space
p3m_send_mesh	sm
	send/recv mesh sizes
double *	send_grid
	Field to store grid points to send.
double *	recv_grid
	Field to store grid points to recv.

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Detailed Description

Definition at line 62 of file p3m.h.

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Field Documentation

int* p3m_data_struct::ca_fmp

index of first mesh point for charge assignment.

Definition at line 102 of file p3m.h.

Referenced by p3m_assign_charge(), P3M_assign_forces(), p3m_free(), p3m_pre_init(), and p3m_realloc_ca_fields().

double* p3m_data_struct::ca_frac

Charge fractions for mesh assignment.

Definition at line 100 of file p3m.h.

Referenced by p3m_assign_charge(), P3M_assign_forces(), p3m_free(), p3m_pre_init(), and p3m_realloc_ca_fields().

int p3m_data_struct::ca_num

number of charged particles on the node.

Definition at line 98 of file p3m.h.

Referenced by p3m_assign_charge(), p3m_init(), p3m_pre_init(), p3m_realloc_ca_fields(), and p3m_shrink_wrap_charge_grid().

double* p3m_data_struct::d_op[3]

Spatial differential operator in k-space.

We use an i*k differentiation.

Definition at line 90 of file p3m.h.

Referenced by p3m_calc_differential_operator(), p3m_calc_influence_function_force(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), and p3m_pre_init().

double* p3m_data_struct::g_energy

Energy optimised influence function (k-space)

Definition at line 94 of file p3m.h.

Referenced by p3m_calc_influence_function_energy(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), and p3m_pre_init().

double* p3m_data_struct::g_force

Force optimised influence function (k-space)

Definition at line 92 of file p3m.h.

Referenced by p3m_calc_influence_function_force(), p3m_calc_kspace_forces(), and p3m_pre_init().

double* p3m_data_struct::int_caf[7]

interpolation of the charge assignment function.

Definition at line 80 of file p3m.h.

Referenced by p3m_assign_charge(), P3M_assign_forces(), p3m_free(), p3m_interpolate_charge_assignment_function(), and p3m_pre_init().

double* p3m_data_struct::ks_mesh

k space mesh (local) for k space calculation and FFT.

Definition at line 70 of file p3m.h.

Referenced by p3m_calc_kspace_forces(), p3m_free(), p3m_init(), and p3m_pre_init().

int p3m_data_struct::ks_pnum

number of permutations in k_space

Definition at line 106 of file p3m.h.

Referenced by p3m_calc_kspace_forces(), p3m_init(), and p3m_pre_init().

p3m_local_mesh p3m_data_struct::local_mesh

local mesh.

Definition at line 66 of file p3m.h.

Referenced by ELC_p3m_charge_assign_both(), ELC_p3m_charge_assign_image(), p3m_assign_charge(), P3M_assign_forces(), p3m_calc_lm_ld_pos(), p3m_calc_local_ca_mesh(), p3m_calc_send_mesh(), p3m_charge_assign(), p3m_gather_fft_grid(), p3m_init(), and p3m_spread_force_grid().

double* p3m_data_struct::meshift_x

help variable for calculation of aliasing sums

Definition at line 85 of file p3m.h.

Referenced by p3m_calc_meshift(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), and p3m_pre_init().

double* p3m_data_struct::meshift_y

Definition at line 86 of file p3m.h.

Referenced by p3m_calc_meshift(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), and p3m_pre_init().

double* p3m_data_struct::meshift_z

Definition at line 87 of file p3m.h.

Referenced by p3m_calc_meshift(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), and p3m_pre_init().

p3m_parameter_struct p3m_data_struct::params

Definition at line 63 of file p3m.h.

Referenced by ELC_init(), ELC_set_params(), mpi_bcast_coulomb_params_slave(), on_coulomb_change(), p3m_adaptive_tune(), p3m_add_pair_force(), p3m_assign_charge(), P3M_assign_forces(), p3m_calc_differential_operator(), p3m_calc_dipole_term(), p3m_calc_influence_function_energy(), p3m_calc_influence_function_force(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), p3m_calc_lm_ld_pos(), p3m_calc_local_ca_mesh(), p3m_calc_meshift(), p3m_free(), p3m_get_accuracy(), p3m_init(), p3m_init_a_ai_cao_cut(), p3m_interpolate_charge_assignment_function(), p3m_mc_time(), p3m_mcr_time(), p3m_pair_energy(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), p3m_pre_init(), p3m_print(), p3m_realloc_ca_fields(), p3m_sanity_checks(), p3m_sanity_checks_boxl(), p3m_scaleby_box_l(), p3m_set_bjerrum(), p3m_set_eps(), p3m_set_mesh_offset(), p3m_set_ninterpol(), p3m_set_params(), p3m_set_tune_params(), recalc_global_maximal_nonbonded_cutoff(), and tclprint_to_result_p3m().

double p3m_data_struct::pos_shift

position shift for calc.

of first assignment mesh point.

Definition at line 83 of file p3m.h.

Referenced by p3m_assign_charge(), P3M_assign_forces(), p3m_init(), and p3m_pre_init().

double* p3m_data_struct::recv_grid

Field to store grid points to recv.

Definition at line 114 of file p3m.h.

Referenced by p3m_free(), p3m_gather_fft_grid(), p3m_init(), p3m_pre_init(), and p3m_spread_force_grid().

double* p3m_data_struct::rs_mesh

real space mesh (local) for CA/FFT.

Definition at line 68 of file p3m.h.

Referenced by ELC_p3m_charge_assign_both(), ELC_p3m_charge_assign_image(), p3m_assign_charge(), P3M_assign_forces(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), p3m_charge_assign(), p3m_free(), p3m_init(), and p3m_pre_init().

double* p3m_data_struct::send_grid

Field to store grid points to send.

Definition at line 112 of file p3m.h.

Referenced by p3m_free(), p3m_gather_fft_grid(), p3m_init(), p3m_pre_init(), and p3m_spread_force_grid().

p3m_send_mesh p3m_data_struct::sm

send/recv mesh sizes

Definition at line 109 of file p3m.h.

Referenced by p3m_calc_send_mesh(), p3m_gather_fft_grid(), p3m_init(), and p3m_spread_force_grid().

double p3m_data_struct::square_sum_q

square of sum of charges (only on master node).

Definition at line 77 of file p3m.h.

Referenced by ELC_P3M_modify_p3m_sums_both(), ELC_P3M_modify_p3m_sums_image(), ELC_P3M_restore_p3m_sums(), p3m_calc_kspace_forces(), p3m_count_charged_particles(), and p3m_pre_init().

double p3m_data_struct::sum_q2

Sum of square of charges (only on master node).

Definition at line 75 of file p3m.h.

Referenced by ELC_P3M_modify_p3m_sums_both(), ELC_P3M_modify_p3m_sums_image(), ELC_P3M_restore_p3m_sums(), p3m_adaptive_tune(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), p3m_count_charged_particles(), p3m_get_accuracy(), and p3m_pre_init().

int p3m_data_struct::sum_qpart

number of charged particles (only on master node).

Definition at line 73 of file p3m.h.

Referenced by ELC_P3M_modify_p3m_sums_both(), ELC_P3M_modify_p3m_sums_image(), ELC_P3M_restore_p3m_sums(), p3m_adaptive_tune(), p3m_count_charged_particles(), p3m_get_accuracy(), p3m_mcr_time(), and p3m_pre_init().

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The documentation for this struct was generated from the following file:

• p3m.h